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Compound Detail

CHEMBL3593716

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CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593716
Phase Preclinical
Structure Type MOL
InChI Key SQCWABLHLAOJBR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
0.40
ALogP
4
HBA
1
HBD
52.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N4O
MW 248.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.52 6.52 300.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.44 5.44 3600.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.44 5.44 3600.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 5.2 5.2 6300.0 1
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 4.77 4.77 17000.0 1
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 4.77 4.77 17000.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 300.0 nM 6.52 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 302.0 nM 6.52 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase 2 IC50 = 3600.0 nM 5.44 Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs inc... 26183543
Poly [ADP-ribose] polymerase 1 IC50 = 3600.0 nM 5.44 Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incu... 26183543
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 6300.0 nM 5.2 Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incub... 26183543
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 17000.0 nM 4.77 Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs ... 26183543
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 17000.0 nM 4.77 Inhibition of human ARTD7 (460 to 656) using 250 nM NAD substrate after 2 hrs in... 26183543
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 91000.0 nM 4.04 Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs inc... 26183543

Literature References

PubMed DOI Target Context # Activities
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-2 3
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP3 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 2 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 1 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-1 1
26183543 10.1016/j.bmc.2015.06.063 HEK293 1
26183543 10.1016/j.bmc.2015.06.063 Unchecked 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP4 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP15 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP10 1

Data from ChEMBL 36 via Core Engine